(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C13H16F3N4O3- — CID 86670309

IUPAC(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)[O-])CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/p-1/t8-,12?/m0/s1
InChIKeyUHKUPXOOUGUWNN-KBPLZSHQSA-M
MW333.29 g/mol
LogP0.10
Rot. Bonds2

About (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 86670309) has the molecular formula C13H16F3N4O3- and a molecular weight of 333.29 g/mol. Its IUPAC name is (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID86670309
Molecular FormulaC13H16F3N4O3-
Molecular Weight333.29 g/mol
Exact Mass333.12
IUPAC Name(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)[O-])CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/p-1/t8-,12?/m0/s1
InChIKeyUHKUPXOOUGUWNN-KBPLZSHQSA-M
XLogP0.10
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 86670309) is (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)[O-])CCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UHKUPXOOUGUWNN-KBPLZSHQSA-M. The full InChI is InChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/p-1/t8-,12?/m0/s1.
What are the key properties of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 333.29 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86670309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).